Mrv0541 02231219102D          

 25 25  0  0  1  0            999 V2000
   13.5584  -13.4118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5548  -14.2444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7677  -13.1599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4015  -12.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7782  -14.4998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2720  -14.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849  -13.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4984  -12.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1152  -13.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5158  -15.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9858  -14.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9339  -13.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6994  -14.6537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6441  -12.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4131  -14.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6994  -15.4793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3507  -13.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1268  -14.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0644  -12.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8510  -14.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7746  -13.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5542  -14.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5023  -12.6386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7816  -13.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2784  -14.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@@H](O)[C@@H]1C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18+,19+/m0/s1

> <INCHI_KEY>
PXGPLTODNUVGFL-JZFBHDEDSA-N

> <FORMULA>
C20H34O5

> <MOLECULAR_WEIGHT>
354.481

> <EXACT_MASS>
354.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86314123132749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
2.6110544173333317

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.513964334215405

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355294048784039

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263153076120291

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
100.4707

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pgf(sub 2-β)

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0318302

> <GENERIC_NAME>
pgf(sub 2-β)

$$$$